2-methylpropyl 6-(3-aminophenyl)-3-ethyl-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate

C18H25N3O2S — CID 5224455

IUPAC2-methylpropyl 6-(3-aminophenyl)-3-ethyl-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
SMILESCCN1C(=S)NC(c2cccc(N)c2)C(C(=O)OCC(C)C)=C1C
InChIInChI=1S/C18H25N3O2S/c1-5-21-12(4)15(17(22)23-10-11(2)3)16(20-18(21)24)13-7-6-8-14(19)9-13/h6-9,11,16H,5,10,19H2,1-4H3,(H,20,24)
InChIKeyKYEVNQSCNLVBAV-UHFFFAOYSA-N
MW347.48 g/mol
LogP2.99
Rot. Bonds5

About 2-methylpropyl 6-(3-aminophenyl)-3-ethyl-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate

2-methylpropyl 6-(3-aminophenyl)-3-ethyl-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate (PubChem CID 5224455) has the molecular formula C18H25N3O2S and a molecular weight of 347.48 g/mol. Its IUPAC name is 2-methylpropyl 6-(3-aminophenyl)-3-ethyl-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate.

Molecular Properties

Compound Name2-methylpropyl 6-(3-aminophenyl)-3-ethyl-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
PubChem CID5224455
Molecular FormulaC18H25N3O2S
Molecular Weight347.48 g/mol
Exact Mass347.17
IUPAC Name2-methylpropyl 6-(3-aminophenyl)-3-ethyl-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
SMILESCCN1C(=S)NC(c2cccc(N)c2)C(C(=O)OCC(C)C)=C1C
InChIInChI=1S/C18H25N3O2S/c1-5-21-12(4)15(17(22)23-10-11(2)3)16(20-18(21)24)13-7-6-8-14(19)9-13/h6-9,11,16H,5,10,19H2,1-4H3,(H,20,24)
InChIKeyKYEVNQSCNLVBAV-UHFFFAOYSA-N
XLogP2.99
TPSA67.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.48
LogP ≤ 52.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

2-methylpropyl (6R)-6-(3-aminophenyl)-3-ethyl-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 812804
2-methylpropyl (6S)-3-ethyl-4-methyl-6-[3-(propanoylamino)phenyl]-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 7236926
2-methylpropyl 3-ethyl-4-methyl-6-[3-(phenylcarbamoylamino)phenyl]-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 3943532
2-methylpropyl (6R)-3-ethyl-4-methyl-6-[3-[(2-phenylacetyl)amino]phenyl]-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 92993246
2-methylpropyl 3-ethyl-4-methyl-6-[3-[(2-phenylacetyl)amino]phenyl]-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 4285310
2-methylpropyl 6-[4-(cyclopentanecarbonylamino)phenyl]-3-ethyl-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 3330443
2-methylpropyl (6R)-3-ethyl-6-[4-(ethylcarbamoylamino)phenyl]-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 7331218
2-methylpropyl 3-ethyl-6-[4-[(2-ethylphenyl)carbamoylamino]phenyl]-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 4668124
2-methylpropyl 6-[4-[(2-bromobenzoyl)amino]phenyl]-3-ethyl-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 4297456
2-methylpropyl (6S)-3-ethyl-6-[4-[(2-fluorophenyl)carbamoylamino]phenyl]-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 92518008
2-methylpropyl 6-[4-[(3-chloro-4-fluorophenyl)carbamoylamino]phenyl]-3-ethyl-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 4004758
2-methylpropyl 6-(3-acetamidophenyl)-3,4-dimethyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 3930427

Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl 6-(3-aminophenyl)-3-ethyl-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate?
The IUPAC name of 2-methylpropyl 6-(3-aminophenyl)-3-ethyl-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate (CID 5224455) is 2-methylpropyl 6-(3-aminophenyl)-3-ethyl-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate.
What is the SMILES notation for 2-methylpropyl 6-(3-aminophenyl)-3-ethyl-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate?
The canonical SMILES for 2-methylpropyl 6-(3-aminophenyl)-3-ethyl-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate is CCN1C(=S)NC(c2cccc(N)c2)C(C(=O)OCC(C)C)=C1C.
What is the InChIKey of 2-methylpropyl 6-(3-aminophenyl)-3-ethyl-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate?
The InChIKey is KYEVNQSCNLVBAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N3O2S/c1-5-21-12(4)15(17(22)23-10-11(2)3)16(20-18(21)24)13-7-6-8-14(19)9-13/h6-9,11,16H,5,10,19H2,1-4H3,(H,20,24).
What are the key properties of 2-methylpropyl 6-(3-aminophenyl)-3-ethyl-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate?
2-methylpropyl 6-(3-aminophenyl)-3-ethyl-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate has a molecular weight of 347.48 g/mol, XLogP of 2.99, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl 6-(3-aminophenyl)-3-ethyl-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate is sourced from PubChem (CID 5224455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).